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Search term: MF = 'C_{13}H_{17}NO_{4}S'
ChemSpider 2D Image | 2-Methyl-5-(1-piperidinylsulfonyl)benzoic acid | C13H17NO4S

2-Methyl-5-(1-piperidinylsulfonyl)benzoic acid

  • Molecular FormulaC13H17NO4S
  • Average mass283.343 Da
  • Monoisotopic mass283.087830 Da
  • ChemSpider ID760703

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methyl-5-(1-piperidinylsulfonyl)benzoesäure [German] [ACD/IUPAC Name]
2-Methyl-5-(1-piperidinylsulfonyl)benzoic acid [ACD/IUPAC Name]
2-methyl-5-(piperidine-1-sulfonyl)benzoic acid
329908-47-6 [RN]
Acide 2-méthyl-5-(1-pipéridinylsulfonyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-5-(1-piperidinylsulfonyl)- [ACD/Index Name]
112632-96-9 [RN]
2-methyl-5-(piperidin-1-ylsulfonyl)benzoic acid
2-Methyl-5-(piperidine-1-sulfonyl)-benzoic acid
2-methyl-5-(piperidylsulfonyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_005851 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 478.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 242.9±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 71.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.61
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 213.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 7.39E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  113.6
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.054E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -8.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8442
   Biowin2 (Non-Linear Model)     :   0.8792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4109
   Biowin6 (MITI Non-Linear Model):   0.2044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1565
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.85E-005 Pa (7.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  0.0398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.761 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6662 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  294.9
      Log Koc:  2.470 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+007  hours   (8.812E+005 days)
    Half-Life from Model Lake : 2.307E+008  hours   (9.613E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000963        9.63         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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